MMsINC Database Search


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MMsINC code: MMs00179365

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(CC)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C18H18N2O6/c1-3-25-16-10-7-13(11-15(16)20(23)24)17(21)19-14-8-5-12(6-9-14)18(22)26-4-2/h5-11H,3-4H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.774 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -5.23163	SlogP: 3.4225	Reactive groups: 0

Topological Properties
Globularity: 0.0135422	Sterimol/B1: 2.65135	Sterimol/B2: 3.30681	Sterimol/B3: 3.81083
Sterimol/B4: 6.1774	Sterimol/L: 21.3337

Surface and Volume Properties
Accessible surface: 635.307	Positive charged surface: 368.197	Negative charged surface: 267.11	Volume: 325.25
Hydrophobic surface: 438.423	Hydrophilic surface: 196.884

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.